N5-(butan-2-yl)-1-cyclopentyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 367554
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N(CC(=C)C)CC)C1CCCC1)C
• InChI: InChI=1S/C22H33N3O3/c1-6-16(5)23-21(27)18-13-25(17-10-8-9-11-17)14-19(20(18)26)22(28)24(7-2)12-15(3)4/h13-14,16-17H,3,6-12H2,1-2,4-5H3,(H,23,27)
• InChIKey: CCJOSTAASLIJRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(butan-2-yl)-1-cyclopentyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-N5-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N'-(sec-butyl)-1-cyclopentyl-N-ethyl-N-(2-methyl-2-propen-1-yl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.471742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8704538
• LogD (pH = 7.4): 2.870455
• Log P: 2.870455
• 摩尔折射率: 111.6921 cm^3
• 极化性: 42.694366 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.21
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6